关键词: 影响, 铁络合物, 电导率, 铂络合物, 能带结构, 锰络合物, 酞菁 P, 紧束缚带法

The energy band structure of 1-d phthalocyanines MPc and MPcL was studied by means of the tight-binding EHMO method. The increase in conductivity of MPc as oxidized is due to not only the rise of partially filled bands but also the significant changes of the energy band structure. The conductivity mechanism of MPc is associated with metals involved, some (Fe, Mn, Pt etc.) give rise to elec. conductivity through dz2 bands, however, some do not. The influence of stack forms and ring-ring distance on the energy bands of MPc and bridging ligands on the energy bands of MPcL are discussed. The energy band structures of non-ideal stack structure were calculated approx.

Key words: INFLUENCE, IRON COMPLEX, ELECTRICAL CONDUCTIVITY, PLATINUM COMPLEX, BAND STRUCTURES, MANGANESE COMPLEX, ZINC PHTHALOCYANINE